3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-7-methyl-1H-indole

• ChemBase ID: 430550
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: c1(c2c([nH]c1)c(ccc2)C)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: Cc1cccc2c1[nH]cc2CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C18H25N3/c1-14-5-2-7-17-15(11-19-18(14)17)12-20-8-4-10-21-9-3-6-16(21)13-20/h2,5,7,11,16,19H,3-4,6,8-10,12-13H2,1H3/t16-/m0/s1
• InChIKey: JVYQJVAVWJDRGF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-7-methyl-1H-indole
• IUPAC Traditional name: 3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-7-methyl-1H-indole
• Synonyms: (9aS)-2-[(7-methyl-1H-indol-3-yl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.326332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6612611
• LogD (pH = 7.4): -0.2737488
• Log P: 2.8994699
• Molar Refractivity: 88.8551 cm^3
• Polarizability: 35.561226 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -2.54
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 2